Quantum chemical descriptors in quantitative structure–activity relationship models and their applications
L Wang, J Ding, L Pan, D Cao, H Jiang… - … and Intelligent Laboratory …, 2021 - Elsevier
With the accumulation of chemical and biological experimental data and the continuous
development of mathematical statistical algorithms, quantitative structure–activity …
development of mathematical statistical algorithms, quantitative structure–activity …
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern
GC Verissimo, MSM Serafim… - Expert Opinion on …, 2022 - Taylor & Francis
Introduction Modern drug discovery is generally accessed by useful information from
previous large databases or uncovering novel data. The lack of biological and/or chemical …
previous large databases or uncovering novel data. The lack of biological and/or chemical …
QSAR, molecular docking and ADMET properties in silico studies of novel 4, 5, 6, 7-tetrahydrobenzo [D]-thiazol-2-Yl derivatives derived from dimedone as potent anti …
A quantitative structure-activity relationship (QSAR) study is performed on 48 novel 4, 5, 6, 7-
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation …
In the present study, a quantitative relationship between the biological inhibitory activity of
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
Design, synthesis, characterization, in vitro screening, molecular docking, 3D-QSAR, and ADME-Tox investigations of novel pyrazole derivatives as antimicrobial …
M Chalkha, M Akhazzane, FZ Moussaid… - New Journal of …, 2022 - pubs.rsc.org
In this work, we report the synthesis of some new pyrazole derivatives via an efficient and
practical procedure. The structures of the obtained compounds were established using …
practical procedure. The structures of the obtained compounds were established using …
2D‐QSAR and molecular docking studies of carbamate derivatives to discover novel potent anti‐butyrylcholinesterase agents for Alzheimer's disease treatment
Abstract Currently, anti‐butyrylcholinesterase (anti‐BuChE) is among the greatest
therapeutic agents for the treatment of Alzheimer's disease. In this research, a series of 36 …
therapeutic agents for the treatment of Alzheimer's disease. In this research, a series of 36 …
Design and prediction of ADME/Tox properties of novel magnolol derivatives as anticancer agents for NSCLC using 3D-QSAR, molecular docking, MOLCAD and MM …
Introduction: In this work, we used several molecular modeling techniques to design new
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic …
S Bathula, M Sankaranarayanan, B Malgija… - ACS …, 2023 - ACS Publications
The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed
that small molecules that target aurora kinase have beneficial effects as anticancer agents …
that small molecules that target aurora kinase have beneficial effects as anticancer agents …
QSAR modeling, molecular docking, ADMET prediction and molecular dynamics simulations of some 6-arylquinazolin-4-amine derivatives as DYRK1A inhibitors
Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a protein kinase
with diverse functions in neuronal development and adult brain physiology. QSAR study was …
with diverse functions in neuronal development and adult brain physiology. QSAR study was …
[HTML][HTML] Design of a new potent Alzheimer's disease inhibitor based on QSAR, molecular docking and molecular dynamics investigations
A series of 32 molecules derived from 7-prenyloxy-2, 3-dihydroflavanone and 5‑hydroxy-7-
prenyloxy-2, 3-dihydro-flavanone possessing an inhibitory activity against the …
prenyloxy-2, 3-dihydro-flavanone possessing an inhibitory activity against the …